
 CHEMBL1774343

139144  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  15   1
M  END

>  <Chemical Name>
CHEMBL1774343

>  <PubChem CID>
54580353

>  <Formula>
C57H66N9O6S+

>  <Molecular Weight>
1005.272000

>  <IUPAC Name>
N-[2-[4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoylamino]ethyl]-N'-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]pentanediamide

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)NCCNC(=O)CCCC(=O)NC(=NCCCC(C(=O)NCC4=CC=C(C=C4)O)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6)N

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=O)NCCNC(=O)CCCC(=O)NC(=NCCC[C@H](C(=O)NCC4=CC=C(C=C4)O)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6)N

>  <InChI Std. ID>
InChI=1S/C57H65N9O6S/c1-65(2)45-32-28-41(29-33-45)16-9-12-27-53-66(48-22-10-11-23-49(48)73-53)39-15-26-51(69)60-38-37-59-50(68)24-13-25-52(70)64-57(58)61-36-14-21-47(55(71)62-40-42-30-34-46(67)35-31-42)63-56(72)54(43-17-5-3-6-18-43)44-19-7-4-8-20-44/h3-12,16-20,22-23,27-35,47,54H,13-15,21,24-26,36-40H2,1-2H3,(H7-,58,59,60,61,62,63,64,67,68,69,70,71,72)/p+1/t47-/m1/s1

>  <InChI Key>
BDJPPKPRKCVJON-QZNUWAOFSA-O

